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<h1 class="epydoc">Class Structure</h1><p class="nomargin-top"><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure">source&nbsp;code</a></span></p>
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<!-- ==================== INSTANCE METHODS ==================== -->
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    </td><td class="summary">
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          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#__init__" class="summary-sig-name">__init__</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">init</span>=<span class="summary-sig-default">None</span>,
        <span class="summary-sig-arg">pointer</span>=<span class="summary-sig-default">None</span>)</span><br />
      Create *Structure* .</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__init__">source&nbsp;code</a></span>
            
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      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
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          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#readFromNode" class="summary-sig-name">readFromNode</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">elem</span>,
        <span class="summary-sig-arg">atominfo</span>=<span class="summary-sig-default">0</span>)</span><br />
      Read the *Structure* from a xml element node; *elem* is the source 
      DOM element, *atominfo* can contain the AtomInfo instance, that will 
      be stored in Structure.info.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.readFromNode">source&nbsp;code</a></span>
            
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      <span class="summary-type">&nbsp;</span>
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          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#read" class="summary-sig-name">read</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">f</span>)</span><br />
      Read POSCAR from file *f* (file object or path).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.read">source&nbsp;code</a></span>
            
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      <span class="summary-type">&nbsp;</span>
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          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#write" class="summary-sig-name">write</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">f</span>)</span><br />
      Write POSCAR to file *f* (file object or path).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.write">source&nbsp;code</a></span>
            
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      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#updateRecipBasis" class="summary-sig-name">updateRecipBasis</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Calculate reciprocal basis from the direct basis.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.updateRecipBasis">source&nbsp;code</a></span>
            
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#dir2cart" class="summary-sig-name">dir2cart</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Convert vector *v* from direct to Cartesian coord.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.dir2cart">source&nbsp;code</a></span>
            
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#cart2dir" class="summary-sig-name">cart2dir</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Convert vector *v* from Cartesian to direct coord.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.cart2dir">source&nbsp;code</a></span>
            
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      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
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          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#dirVectorToUnitCell" class="summary-sig-name">dirVectorToUnitCell</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Map vector *v* in direct coordinates to the unit cell.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.dirVectorToUnitCell">source&nbsp;code</a></span>
            
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
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          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#dirVectorToCenteredUnitCell" class="summary-sig-name">dirVectorToCenteredUnitCell</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Map vector *v* in direct coordinates to the unit cell centered at the
      origin (0,0,0).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.dirVectorToCenteredUnitCell">source&nbsp;code</a></span>
            
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      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#cartVectorToUnitCell" class="summary-sig-name">cartVectorToUnitCell</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Map vector *v* in Cartesian coordinates to the unit cell.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.cartVectorToUnitCell">source&nbsp;code</a></span>
            
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#cartVectorToCenteredUnitCell" class="summary-sig-name">cartVectorToCenteredUnitCell</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Map vector *v* in Cartesian coordinates to the unit cell centered at 
      the origin (0,0,0).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.cartVectorToCenteredUnitCell">source&nbsp;code</a></span>
            
          </td>
        </tr>
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    </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#vectorToUnitCell" class="summary-sig-name">vectorToUnitCell</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Map vector *v* to the unit cell.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.vectorToUnitCell">source&nbsp;code</a></span>
            
          </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#vectorToCenteredUnitCell" class="summary-sig-name">vectorToCenteredUnitCell</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Map vector *v* to the unit cell centered at the origin (0,0,0).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.vectorToCenteredUnitCell">source&nbsp;code</a></span>
            
          </td>
        </tr>
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    </td>
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<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#mindistCartVectors" class="summary-sig-name">mindistCartVectors</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">a</span>,
        <span class="summary-sig-arg">b</span>)</span><br />
      Return the minimal distance between the **cartesian** vectors *a* and *b* in periodical cell.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.mindistCartVectors">source&nbsp;code</a></span>
            
          </td>
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    </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#mindistDirVectors" class="summary-sig-name">mindistDirVectors</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">a</span>,
        <span class="summary-sig-arg">b</span>)</span><br />
      Return the minimal (cartesian) distance between the **direct** vectors *a* and *b* in periodical cell.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.mindistDirVectors">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#setStructure" class="summary-sig-name">setStructure</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">s</span>)</span><br />
      Set the structure content to s</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setStructure">source&nbsp;code</a></span>
            
          </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="getNumberOfSpecies"></a><span class="summary-sig-name">getNumberOfSpecies</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getNumberOfSpecies">source&nbsp;code</a></span>
            
          </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#getRecord" class="summary-sig-name">getRecord</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>)</span><br />
      Wrapper to *self.info.getRecord(i)* Get atomtype (as a 
      *AtomtypesRecord* ) for specie *i* .</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getRecord">source&nbsp;code</a></span>
            
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="__setattr__"></a><span class="summary-sig-name">__setattr__</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">name</span>,
        <span class="summary-sig-arg">value</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__setattr__">source&nbsp;code</a></span>
            
          </td>
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    </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#__getattr__" class="summary-sig-name">__getattr__</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">name</span>)</span><br />
      Wrappers to *self.info.types* , *self.info.atomspertype* and 
      *self.info.Natoms* are defined.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__getattr__">source&nbsp;code</a></span>
            
          </td>
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    </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#setSelective" class="summary-sig-name">setSelective</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">flag</span>)</span><br />
      Switches the selection flags on (off).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setSelective">source&nbsp;code</a></span>
            
          </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="getselective_"></a><span class="summary-sig-name">getselective_</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getselective_">source&nbsp;code</a></span>
            
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="__repr__"></a><span class="summary-sig-name">__repr__</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__repr__">source&nbsp;code</a></span>
            
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#__len__" class="summary-sig-name">__len__</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Returns the number of atoms.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__len__">source&nbsp;code</a></span>
            
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      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#__getitem__" class="summary-sig-name">__getitem__</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>)</span><br />
      Returns the position *Vector* of atom *i* .</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__getitem__">source&nbsp;code</a></span>
            
          </td>
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    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#__setitem__" class="summary-sig-name">__setitem__</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Sets the position of atom *i* to *v* .</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__setitem__">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#__delitem__" class="summary-sig-name">__delitem__</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>)</span><br />
      Deletes the position *Vector* of atom *i* ( wrapper to removeAtom(i) 
      ).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__delitem__">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#append" class="summary-sig-name">append</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">v</span>)</span><br />
      Appends *v* to positions.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.append">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#extend" class="summary-sig-name">extend</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">l</span>)</span><br />
      Extends positions with the list *l* .</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.extend">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#toString" class="summary-sig-name">toString</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Convert object to string.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.toString">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#parse" class="summary-sig-name">parse</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">s</span>)</span><br />
      Parse the *string*.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.parse">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#isSelective" class="summary-sig-name">isSelective</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Returns true if the *Structure* contains selection flags.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.isSelective">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#isCarthesian" class="summary-sig-name">isCarthesian</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Returns true if the *Structure* is in cartesian coordinates.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.isCarthesian">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#isDirect" class="summary-sig-name">isDirect</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Returns true if the *Structure* is in direct coordinates.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.isDirect">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="getSelectiveDOF"></a><span class="summary-sig-name">getSelectiveDOF</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getSelectiveDOF">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="setSelectiveDOF"></a><span class="summary-sig-name">setSelectiveDOF</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>,
        <span class="summary-sig-arg">j</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setSelectiveDOF">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="__del__"></a><span class="summary-sig-name">__del__</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">destroy</span>=<span class="summary-sig-default">_cp4vasp.delete_Structure</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__del__">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#getRecipBasis" class="summary-sig-name">getRecipBasis</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Calculate reciprocal basis from the direct basis.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getRecipBasis">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="forceConvertToCarthesian"></a><span class="summary-sig-name">forceConvertToCarthesian</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.forceConvertToCarthesian">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#forceConvertToDirect" class="summary-sig-name">forceConvertToDirect</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Perform the conversion from cartesian to direct coordinates, even if 
      the *Structure* is in direct coordinates.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.forceConvertToDirect">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#setCarthesian" class="summary-sig-name">setCarthesian</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">flag</span>=<span class="summary-sig-default">1</span>)</span><br />
      When in direct coordinates, converts to cartesian coordinates.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setCarthesian">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#setDirect" class="summary-sig-name">setDirect</a>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">flag</span>=<span class="summary-sig-default">1</span>)</span><br />
      When in cartesian coordinates, converts to direct coordinates.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setDirect">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#toUnitCell" class="summary-sig-name">toUnitCell</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Map all positions to the unit cell.</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.toUnitCell">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#toCenteredUnitCell" class="summary-sig-name">toCenteredUnitCell</a>(<span class="summary-sig-arg">self</span>)</span><br />
      Map all positions to the unit cell centered at the origin (0,0,0).</td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.toCenteredUnitCell">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="createMindistMatrix"></a><span class="summary-sig-name">createMindistMatrix</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.createMindistMatrix">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="deleteMindistMatrix"></a><span class="summary-sig-name">deleteMindistMatrix</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.deleteMindistMatrix">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="getMindist"></a><span class="summary-sig-name">getMindist</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>,
        <span class="summary-sig-arg">j</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getMindist">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="clean"></a><span class="summary-sig-name">clean</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.clean">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="clone"></a><span class="summary-sig-name">clone</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.clone">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="len"></a><span class="summary-sig-name">len</span>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.len">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="get"></a><span class="summary-sig-name">get</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.get">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="set"></a><span class="summary-sig-name">set</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>,
        <span class="summary-sig-arg">x</span>,
        <span class="summary-sig-arg">y</span>=<span class="summary-sig-default">None</span>,
        <span class="summary-sig-arg">z</span>=<span class="summary-sig-default">None</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.set">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="allocate"></a><span class="summary-sig-name">allocate</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">n</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.allocate">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="realloc"></a><span class="summary-sig-name">realloc</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">n</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.realloc">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="delitem"></a><span class="summary-sig-name">delitem</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.delitem">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a href="p4vasp.cStructure.Structure-class.html#correctScaling" class="summary-sig-name">correctScaling</a>(<span class="summary-sig-arg">self</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.correctScaling">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
      <table width="100%" cellpadding="0" cellspacing="0" border="0">
        <tr>
          <td><span class="summary-sig"><a name="setScaling"></a><span class="summary-sig-name">setScaling</span>(<span class="summary-sig-arg">self</span>,
        <span class="summary-sig-arg">i</span>,
        <span class="summary-sig-arg">x</span>)</span></td>
          <td align="right" valign="top">
            <span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setScaling">source&nbsp;code</a></span>
            
          </td>
        </tr>
      </table>
      
    </td>
  </tr>
  <tr>
    <td colspan="2" class="summary">
    <p class="indent-wrapped-lines"><b>Inherited from <code><a href="p4vasp.Structure.Structure-class.html">Structure.Structure</a></code></b>:
      <code><a href="p4vasp.Structure.Structure-class.html#appendAtom">appendAtom</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#appendAtomOfNewSpecie">appendAtomOfNewSpecie</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#appendStructure">appendStructure</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#clear">clear</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#createMultiplied">createMultiplied</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#dof2index">dof2index</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#forceConvertToCartesian">forceConvertToCartesian</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#getCellVolume">getCellVolume</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#getRecordForAtom">getRecordForAtom</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#getXYZstructure">getXYZstructure</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#index2dof">index2dof</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#isCartesian">isCartesian</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#keepOnly">keepOnly</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#mindist">mindist</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#remove">remove</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#removeAtom">removeAtom</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#removeDuplicate">removeDuplicate</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#replicateCell">replicateCell</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#scale">scale</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#scaleBasis">scaleBasis</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#setCartesian">setCartesian</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#size">size</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#speciesIndex">speciesIndex</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#transform">transform</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#translate">translate</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#writeXYZ">writeXYZ</a></code>,
      <code><a href="p4vasp.Structure.Structure-class.html#writexml">writexml</a></code>
      </p>
    <p class="indent-wrapped-lines"><b>Inherited from <code><a href="p4vasp.util.ToXMLHelper-class.html">util.ToXMLHelper</a></code></b>:
      <code><a href="p4vasp.util.ToXMLHelper-class.html#getDefaultFormat">getDefaultFormat</a></code>,
      <code><a href="p4vasp.util.ToXMLHelper-class.html#toxml">toxml</a></code>,
      <code><a href="p4vasp.util.ToXMLHelper-class.html#xmlrepr">xmlrepr</a></code>
      </p>
    </td>
  </tr>
</table>
<!-- ==================== CLASS VARIABLES ==================== -->
<a name="section-ClassVariables"></a>
<table class="summary" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr bgcolor="#70b0f0" class="table-header">
  <td colspan="2" class="table-header">
    <table border="0" cellpadding="0" cellspacing="0" width="100%">
      <tr valign="top">
        <td align="left"><span class="table-header">Class Variables</span></td>
        <td align="right" valign="top"
         ><span class="options">[<a href="#section-ClassVariables"
         class="privatelink" onclick="toggle_private();"
         >hide private</a>]</span></td>
      </tr>
    </table>
  </td>
</tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
        <a name="__setmethods__"></a><span class="summary-name">__setmethods__</span> = <code title="{}">{}</code>
    </td>
  </tr>
<tr>
    <td width="15%" align="right" valign="top" class="summary">
      <span class="summary-type">&nbsp;</span>
    </td><td class="summary">
        <a name="__getmethods__"></a><span class="summary-name">__getmethods__</span> = <code title="{}">{}</code>
    </td>
  </tr>
  <tr>
    <td colspan="2" class="summary">
    <p class="indent-wrapped-lines"><b>Inherited from <code><a href="p4vasp.util.ToXMLHelper-class.html">util.ToXMLHelper</a></code></b>:
      <code><a href="p4vasp.util.ToXMLHelper-class.html#float_format">float_format</a></code>,
      <code><a href="p4vasp.util.ToXMLHelper-class.html#int_format">int_format</a></code>,
      <code><a href="p4vasp.util.ToXMLHelper-class.html#logical_format">logical_format</a></code>,
      <code><a href="p4vasp.util.ToXMLHelper-class.html#string_format">string_format</a></code>
      </p>
    </td>
  </tr>
</table>
<!-- ==================== METHOD DETAILS ==================== -->
<a name="section-MethodDetails"></a>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr bgcolor="#70b0f0" class="table-header">
  <td colspan="2" class="table-header">
    <table border="0" cellpadding="0" cellspacing="0" width="100%">
      <tr valign="top">
        <td align="left"><span class="table-header">Method Details</span></td>
        <td align="right" valign="top"
         ><span class="options">[<a href="#section-MethodDetails"
         class="privatelink" onclick="toggle_private();"
         >hide private</a>]</span></td>
      </tr>
    </table>
  </td>
</tr>
</table>
<a name="__init__"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">__init__</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">init</span>=<span class="sig-default">None</span>,
        <span class="sig-arg">pointer</span>=<span class="sig-default">None</span>)</span>
    <br /><em class="fname">(Constructor)</em>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__init__">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Create *Structure* . The *elem* parameter can be a xml element node, a
  file object containing POSCAR,  a path to a POSCAR or a Structure 
  object.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#__init__">Structure.Structure.__init__</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="readFromNode"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">readFromNode</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">elem</span>,
        <span class="sig-arg">atominfo</span>=<span class="sig-default">0</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.readFromNode">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Read the *Structure* from a xml element node; *elem* is the source DOM
  element, *atominfo* can contain the AtomInfo instance, that will be 
  stored in Structure.info.</p>
  <p>If *atominfo* is *0* or missing, parent nodes of *elem* are searched 
  for AtomInfo records and it is read automatically.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#readFromNode">Structure.Structure.readFromNode</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="read"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">read</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">f</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.read">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Read POSCAR from file *f* (file object or path).</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.util.Parseable-class.html#read">util.Parseable.read</a>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="write"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">write</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">f</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.write">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Write POSCAR to file *f* (file object or path).</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#write">Structure.Structure.write</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="updateRecipBasis"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">updateRecipBasis</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.updateRecipBasis">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Calculate reciprocal basis from the direct basis. Returns the *VArray*
  with the new basis. The parameter *l* specifies the direct basis for 
  conversion. If *None* , the *self.basis* is used.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#updateRecipBasis">Structure.Structure.updateRecipBasis</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="dir2cart"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">dir2cart</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.dir2cart">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Convert vector *v* from direct to Cartesian coord. Optionaly the 
  direct basis can be specified.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#dir2cart">Structure.Structure.dir2cart</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="cart2dir"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">cart2dir</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.cart2dir">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Convert vector *v* from Cartesian to direct coord. Optionaly the 
  reciprocal basis can be specified.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#cart2dir">Structure.Structure.cart2dir</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="dirVectorToUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">dirVectorToUnitCell</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.dirVectorToUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map vector *v* in direct coordinates to the unit cell.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#dirVectorToUnitCell">Structure.Structure.dirVectorToUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="dirVectorToCenteredUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">dirVectorToCenteredUnitCell</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.dirVectorToCenteredUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map vector *v* in direct coordinates to the unit cell centered at the 
  origin (0,0,0).</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#dirVectorToCenteredUnitCell">Structure.Structure.dirVectorToCenteredUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="cartVectorToUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">cartVectorToUnitCell</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.cartVectorToUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map vector *v* in Cartesian coordinates to the unit cell.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#cartVectorToUnitCell">Structure.Structure.cartVectorToUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="cartVectorToCenteredUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">cartVectorToCenteredUnitCell</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.cartVectorToCenteredUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map vector *v* in Cartesian coordinates to the unit cell centered at 
  the origin (0,0,0).</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#cartVectorToCenteredUnitCell">Structure.Structure.cartVectorToCenteredUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="vectorToUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">vectorToUnitCell</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.vectorToUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map vector *v* to the unit cell. If *self.isCartesian()* , the 
  *self.cartVectorToUnitCell(v)* is returned else 
  *self.dirVectorToUnitCell(v)* .</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#vectorToUnitCell">Structure.Structure.vectorToUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="vectorToCenteredUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">vectorToCenteredUnitCell</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.vectorToCenteredUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map vector *v* to the unit cell centered at the origin (0,0,0). If 
  *self.isCartesian()* , the *self.cartVectorToCenteredUnitCell(v)* is 
  returned else *self.dirVectorToCenteredUnitCell(v)* .</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#vectorToCenteredUnitCell">Structure.Structure.vectorToCenteredUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="mindistCartVectors"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">mindistCartVectors</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">a</span>,
        <span class="sig-arg">b</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.mindistCartVectors">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <pre class="literalblock">
Return the minimal distance between the **cartesian** vectors *a* and *b* in periodical cell.
More precisely, return the min(|v|), where

      v=Aijk-Blmn;
      Aijk=a+i*basis[0]+j*basis[1]+k*basis[2]
      Blmn=b+l*basis[0]+m*basis[1]+n*basis[2]
      for arbitrary integral i,j,k,l,m,n.

</pre>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#mindistCartVectors">Structure.Structure.mindistCartVectors</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="mindistDirVectors"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">mindistDirVectors</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">a</span>,
        <span class="sig-arg">b</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.mindistDirVectors">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <pre class="literalblock">
Return the minimal (cartesian) distance between the **direct** vectors *a* and *b* in periodical cell.
More precisely, return the min(|v|), where

      v=Aijk-Blmn;
      Aijk=dir2cart(a)+i*basis[0]+j*basis[1]+k*basis[2]
      Blmn=dir2cart(b)+l*basis[0]+m*basis[1]+n*basis[2]
      for arbitrary integral i,j,k,l,m,n.

</pre>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#mindistDirVectors">Structure.Structure.mindistDirVectors</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="setStructure"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">setStructure</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">s</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setStructure">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Set the structure content to s</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#setStructure">Structure.Structure.setStructure</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="getRecord"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">getRecord</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">i</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getRecord">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Wrapper to *self.info.getRecord(i)* Get atomtype (as a 
  *AtomtypesRecord* ) for specie *i* .</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#getRecord">Structure.Structure.getRecord</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="__getattr__"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">__getattr__</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">name</span>)</span>
    <br /><em class="fname">(Qualification operator)</em>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__getattr__">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Wrappers to *self.info.types* , *self.info.atomspertype* and 
  *self.info.Natoms* are defined.</p>
  <p>types -- number of species,</p>
  <p>atomspertype -- array containing number of atom per specie for every 
  specie,</p>
  <p>Natoms -- number of atoms, should be identical to len()</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#__getattr__">Structure.Structure.__getattr__</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="setSelective"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">setSelective</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">flag</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setSelective">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Switches the selection flags on (off). When switched off, the 
  selection flags are deleted. When not *self.isSelective()&quot; and 
  *f=1*, all flags are set to true.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#setSelective">Structure.Structure.setSelective</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="__len__"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">__len__</span>(<span class="sig-arg">self</span>)</span>
    <br /><em class="fname">(Length operator)</em>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__len__">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Returns the number of atoms.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#__len__">Structure.Structure.__len__</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="__getitem__"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">__getitem__</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">i</span>)</span>
    <br /><em class="fname">(Indexing operator)</em>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__getitem__">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Returns the position *Vector* of atom *i* .</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#__getitem__">Structure.Structure.__getitem__</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="__setitem__"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">__setitem__</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">i</span>,
        <span class="sig-arg">v</span>)</span>
    <br /><em class="fname">(Index assignment operator)</em>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__setitem__">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Sets the position of atom *i* to *v* . Argument *v* is converted to 
  *Vector* if necessary.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#__setitem__">Structure.Structure.__setitem__</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="__delitem__"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">__delitem__</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">i</span>)</span>
    <br /><em class="fname">(Index deletion operator)</em>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.__delitem__">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Deletes the position *Vector* of atom *i* ( wrapper to removeAtom(i) 
  ).</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#__delitem__">Structure.Structure.__delitem__</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="append"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">append</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">v</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.append">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Appends *v* to positions. Argument *v* is converted to *Vector* if 
  necessary.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#append">Structure.Structure.append</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="extend"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">extend</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">l</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.extend">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Extends positions with the list *l* . List is converted to a listo of 
  *Vector* s if necessary.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#extend">Structure.Structure.extend</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="toString"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">toString</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.toString">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Convert object to string. Output of the *write* method is returned as 
  a string.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.util.ToString-class.html#toString">util.ToString.toString</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="parse"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">parse</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">s</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.parse">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Parse the *string*. The *read* method is used to parse the file-like 
  object containing the *string*.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.util.Parseable-class.html#parse">util.Parseable.parse</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="isSelective"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">isSelective</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.isSelective">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Returns true if the *Structure* contains selection flags.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#isSelective">Structure.Structure.isSelective</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="isCarthesian"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">isCarthesian</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.isCarthesian">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Returns true if the *Structure* is in cartesian coordinates.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#isCarthesian">Structure.Structure.isCarthesian</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="isDirect"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">isDirect</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.isDirect">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Returns true if the *Structure* is in direct coordinates.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#isDirect">Structure.Structure.isDirect</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="getRecipBasis"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">getRecipBasis</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.getRecipBasis">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Calculate reciprocal basis from the direct basis. Returns the *VArray*
  with the new basis. The parameter *l* specifies the direct basis for 
  conversion. If *None* , the *self.basis* is used.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#updateRecipBasis">Structure.Structure.updateRecipBasis</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="forceConvertToDirect"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">forceConvertToDirect</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.forceConvertToDirect">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Perform the conversion from cartesian to direct coordinates, even if 
  the *Structure* is in direct coordinates. The coordinates flag remains 
  unchanged.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#forceConvertToDirect">Structure.Structure.forceConvertToDirect</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="setCarthesian"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">setCarthesian</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">flag</span>=<span class="sig-default">1</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setCarthesian">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>When in direct coordinates, converts to cartesian coordinates.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#setCarthesian">Structure.Structure.setCarthesian</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="setDirect"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">setDirect</span>(<span class="sig-arg">self</span>,
        <span class="sig-arg">flag</span>=<span class="sig-default">1</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.setDirect">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>When in cartesian coordinates, converts to direct coordinates.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#setDirect">Structure.Structure.setDirect</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="toUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">toUnitCell</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.toUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map all positions to the unit cell.</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#toUnitCell">Structure.Structure.toUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="toCenteredUnitCell"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">toCenteredUnitCell</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.toCenteredUnitCell">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  <p>Map all positions to the unit cell centered at the origin (0,0,0).</p>
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#toCenteredUnitCell">Structure.Structure.toCenteredUnitCell</a>
        <dd><em class="note">(inherited documentation)</em></dd>
    </dt>
  </dl>
</td></tr></table>
</div>
<a name="correctScaling"></a>
<div>
<table class="details" border="1" cellpadding="3"
       cellspacing="0" width="100%" bgcolor="white">
<tr><td>
  <table width="100%" cellpadding="0" cellspacing="0" border="0">
  <tr valign="top"><td>
  <h3 class="epydoc"><span class="sig"><span class="sig-name">correctScaling</span>(<span class="sig-arg">self</span>)</span>
  </h3>
  </td><td align="right" valign="top"
    ><span class="codelink"><a href="p4vasp.cStructure-pysrc.html#Structure.correctScaling">source&nbsp;code</a></span>&nbsp;
    </td>
  </tr></table>
  
  
  <dl class="fields">
    <dt>Overrides:
        <a href="p4vasp.Structure.Structure-class.html#correctScaling">Structure.Structure.correctScaling</a>
    </dt>
  </dl>
</td></tr></table>
</div>
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